Cheminformatics Tools

Configuration File: packages/cheminformatics_tools.json Tool Type: Local Tools Count: 12

This page contains all tools defined in the cheminformatics_tools.json configuration file.

Available Tools

get_chembl_webresource_client_info (Type: PackageTool)

Get information about the chembl-webresource-client package. Python client for ChEMBL web services

get_chembl_webresource_client_info tool specification

Tool Information:

  • Name: get_chembl_webresource_client_info

  • Type: PackageTool

  • Description: Get information about the chembl-webresource-client package. Python client for ChEMBL web services

Parameters:

No parameters required.

Example Usage:

query = {
    "name": "get_chembl_webresource_client_info",
    "arguments": {
    }
}
result = tu.run(query)

get_cobra_info (Type: PackageTool)

Get comprehensive information about COBRApy – constraint-based metabolic modeling

get_cobra_info tool specification

Tool Information:

  • Name: get_cobra_info

  • Type: PackageTool

  • Description: Get comprehensive information about COBRApy – constraint-based metabolic modeling

Parameters:

  • include_examples (boolean) (optional) Whether to include usage examples and quick start guide

Example Usage:

query = {
    "name": "get_cobra_info",
    "arguments": {
    }
}
result = tu.run(query)

get_datamol_info (Type: PackageTool)

Get information about the datamol package. Molecular manipulation made easy

get_datamol_info tool specification

Tool Information:

  • Name: get_datamol_info

  • Type: PackageTool

  • Description: Get information about the datamol package. Molecular manipulation made easy

Parameters:

No parameters required.

Example Usage:

query = {
    "name": "get_datamol_info",
    "arguments": {
    }
}
result = tu.run(query)

get_deepchem_info (Type: PackageTool)

Get comprehensive information about DeepChem – an open-source toolkit that brings advanced AI/ML …

get_deepchem_info tool specification

Tool Information:

  • Name: get_deepchem_info

  • Type: PackageTool

  • Description: Get comprehensive information about DeepChem – an open-source toolkit that brings advanced AI/ML techniques to drug discovery, materials science and quantum chemistry.

Parameters:

  • include_examples (boolean) (optional) Whether to include usage examples and quick start guide

Example Usage:

query = {
    "name": "get_deepchem_info",
    "arguments": {
    }
}
result = tu.run(query)

get_dscribe_info (Type: PackageTool)

Get comprehensive information about DScribe – a library for generating machine-learning descripto…

get_dscribe_info tool specification

Tool Information:

  • Name: get_dscribe_info

  • Type: PackageTool

  • Description: Get comprehensive information about DScribe – a library for generating machine-learning descriptors for materials and molecules.

Parameters:

  • include_examples (boolean) (optional) Whether to include usage examples and quick start guide

Example Usage:

query = {
    "name": "get_dscribe_info",
    "arguments": {
    }
}
result = tu.run(query)

get_molfeat_info (Type: PackageTool)

Get information about the molfeat package. Simple and robust molecular featurization

get_molfeat_info tool specification

Tool Information:

  • Name: get_molfeat_info

  • Type: PackageTool

  • Description: Get information about the molfeat package. Simple and robust molecular featurization

Parameters:

No parameters required.

Example Usage:

query = {
    "name": "get_molfeat_info",
    "arguments": {
    }
}
result = tu.run(query)

get_molvs_info (Type: PackageTool)

Get information about the molvs package. Molecule validation and standardization

get_molvs_info tool specification

Tool Information:

  • Name: get_molvs_info

  • Type: PackageTool

  • Description: Get information about the molvs package. Molecule validation and standardization

Parameters:

No parameters required.

Example Usage:

query = {
    "name": "get_molvs_info",
    "arguments": {
    }
}
result = tu.run(query)

get_mordred_info (Type: PackageTool)

Get information about the mordred package. Molecular descriptor calculator

get_mordred_info tool specification

Tool Information:

  • Name: get_mordred_info

  • Type: PackageTool

  • Description: Get information about the mordred package. Molecular descriptor calculator

Parameters:

No parameters required.

Example Usage:

query = {
    "name": "get_mordred_info",
    "arguments": {
    }
}
result = tu.run(query)

get_openbabel_info (Type: PackageTool)

Get comprehensive information about OpenBabel – chemical format conversion and analysis

get_openbabel_info tool specification

Tool Information:

  • Name: get_openbabel_info

  • Type: PackageTool

  • Description: Get comprehensive information about OpenBabel – chemical format conversion and analysis

Parameters:

  • include_examples (boolean) (optional) Whether to include usage examples and quick start guide

Example Usage:

query = {
    "name": "get_openbabel_info",
    "arguments": {
    }
}
result = tu.run(query)

get_openchem_info (Type: PackageTool)

Get comprehensive information about OpenChem – deep learning toolkit for drug discovery

get_openchem_info tool specification

Tool Information:

  • Name: get_openchem_info

  • Type: PackageTool

  • Description: Get comprehensive information about OpenChem – deep learning toolkit for drug discovery

Parameters:

  • info_type (string) (required) Type of information to retrieve about OpenChem

Example Usage:

query = {
    "name": "get_openchem_info",
    "arguments": {
        "info_type": "example_value"
    }
}
result = tu.run(query)

get_pubchempy_info (Type: PackageTool)

Get information about the pubchempy package. Python interface for PubChem REST API

get_pubchempy_info tool specification

Tool Information:

  • Name: get_pubchempy_info

  • Type: PackageTool

  • Description: Get information about the pubchempy package. Python interface for PubChem REST API

Parameters:

No parameters required.

Example Usage:

query = {
    "name": "get_pubchempy_info",
    "arguments": {
    }
}
result = tu.run(query)

get_rdkit_info (Type: PackageTool)

Get comprehensive information about RDKit – cheminformatics and machine learning toolkit

get_rdkit_info tool specification

Tool Information:

  • Name: get_rdkit_info

  • Type: PackageTool

  • Description: Get comprehensive information about RDKit – cheminformatics and machine learning toolkit

Parameters:

  • include_examples (boolean) (optional) Whether to include usage examples and quick start guide

Example Usage:

query = {
    "name": "get_rdkit_info",
    "arguments": {
    }
}
result = tu.run(query)